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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Defective Grapheme Supported MPd_(12) (M = Fe, Co, Ni, Cu, Zn, Pd) Nanoparticles as Potential Oxygen Reduction Electrocatalysts: A First-Principles Study
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Defective Grapheme Supported MPd_(12) (M = Fe, Co, Ni, Cu, Zn, Pd) Nanoparticles as Potential Oxygen Reduction Electrocatalysts: A First-Principles Study

机译：缺陷形变素负载的MPd_（12）（M = Fe，Co，Ni，Cu，Zn，Pd）纳米颗粒作为潜在的氧还原电催化剂：第一性原理研究

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摘要

We studied the electronic structure of MPd_(12) (M = Fe, Co, Ni, Cu, Zn, Pd) nanoparticles deposited on graphene substrates and their reactivity toward O adsorption, which are directly related to the catalytic performance of these composites in oxygen reduction reaction, by first-principles-based calculations. We found that the alloying between M and Pd can enhance the stability of nanoparticles and promote their oxygen reduction activity to be comparable with that of Pt(111). The defective graphene substrate can provide anchoring sites for these nanoparticles by forming strong metal—substrate interaction. The interfacial interaction can contribute to additional stability and further tune the averaged d-band center of the deposited alloy nanoparticles, resulting in strong interference on the O adsorption. As the O adsorption on these composites is weakened, the oxygen reduction reaction kinetics over these composites will also be promoted. These composites are thus expected to exhibit both high stability and superior catalytic performance in oxygen reduction reaction.
机译：我们研究了沉积在石墨烯基底上的MPd_（12）（M = Fe，Co，Ni，Cu，Zn，Pd）纳米粒子的电子结构及其对O吸附的反应性，这与这些复合材料在氧气中的催化性能直接相关。还原反应，通过基于第一原理的计算。我们发现，M和Pd之间的合金化可以增强纳米颗粒的稳定性，并促进其氧还原活性与Pt（111）相当。有缺陷的石墨烯基材可通过形成牢固的金属-基材相互作用而为这些纳米颗粒提供锚固位点。界面相互作用可有助于增加稳定性，并进一步调整沉积的合金纳米粒子的平均d带中心，从而导致对O吸附的强烈干扰。随着这些复合材料上的O吸附减弱，这些复合材料上的氧还原反应动力学也将得到促进。因此，期望这些复合材料在氧还原反应中显示出高稳定性和优异的催化性能。

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